N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C14H17N5O3 — CID 47058565

IUPACN-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCN(Cc1cccc(C)c1)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C14H17N5O3/c1-3-17(8-12-6-4-5-11(2)7-12)13(20)9-18-10-15-14(16-18)19(21)22/h4-7,10H,3,8-9H2,1-2H3
InChIKeyAGLVJDXVFIXANM-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.54
Rot. Bonds6

About N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 47058565) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID47058565
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCN(Cc1cccc(C)c1)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C14H17N5O3/c1-3-17(8-12-6-4-5-11(2)7-12)13(20)9-18-10-15-14(16-18)19(21)22/h4-7,10H,3,8-9H2,1-2H3
InChIKeyAGLVJDXVFIXANM-UHFFFAOYSA-N
XLogP1.54
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 47058565) is N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CCN(Cc1cccc(C)c1)C(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is AGLVJDXVFIXANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-3-17(8-12-6-4-5-11(2)7-12)13(20)9-18-10-15-14(16-18)19(21)22/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 303.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47058565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).